Enhanced identity spectrum search with AI/ML confidence scoring for HRAM data

Identification of Small Molecules via Real-Time Library Search on an Orbitrap Tribrid Mass Spectrometer William D. Barshop, Jesse D. Canterbury, Brandon J. Bills, Vlad Zabrouskov, Seema Sharma, Thermo Fisher Scientific, 355 River Oaks Parkway, San Jose, California, United States, 95134…

TECHNICAL NOTE No. 65602 Building curated and annotated HRAM MSn spectral libraries to aid in unknown structure elucidation Authors: Caroline Ding, Kate Comstock, Seema Sharma, Mark Sanders, Michal Raab Thermo Fisher Scientific, San Jose, CA Keywords: Orbitrap ID-X, Mass Frontier,…

Small Molecule Real-Time Library Search William Barshop, Jesse Canterbury, Brandon Bills, Seema Sharma, Thermo Fisher Scientific, 355 River Oaks Parkway, San Jose, CA, USA, 95134 Abstract Purpose • To guide instrument acquisition decisions by consideration of the similarity of experimentally…

Improved Ranking of Putative Candidates Through a Hybrid In Silico / Real Fragmentation Technique Tim Stratton1, Michal Raab2, Jakub Mezey2, Ioanna Ntai1, Ralf Tautenhahn1, Robert Mistrik2 1Thermo Fisher Scientific, Austin TX, USA; 2HighChem LLC, Bratislava, Slovakia ABSTRACT RESULTS Purpose: To…